University of Illinois Urbana-Champaign

Incorporation of a rovibrational analysis of oc-h2o into 6-d morphed potentials of the complex

Rivera-Rivera, Luis A.

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1825.pdf
669775.pdf

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https://hdl.handle.net/2142/91272

Description

Title
Incorporation of a rovibrational analysis of oc-h2o into 6-d morphed potentials of the complex
Author(s)
Rivera-Rivera, Luis A.
Contributor(s)
  • Coudert, L. H.
  • Bevan, John W.
  • Lucchese, Robert R.
  • Leonov, Igor I.
  • McElmurry, Blake A.
  • Springer, Sean D.
Issue Date
2016-06-21
Keyword(s)
Theory and Computation
Date of Ingest
2017-01-26T21:36:57Z
Abstract
Rovibrational transitions associated with tunneling states in the water bending vibration in OC-H$_2$O and other available spectroscopic data are included in generation of 6-D morphed potentials of the complex. Six-dimension \textit{ab initio} interaction potentials are initially calculated for the complex to provided the initial functions for the potential morphing. The available spectroscopic data is then used to fit and generate 6-D morphed potentials. Previous prediction of the \textit{D}$_0$ of the complex will be incorporated in the analysis. Finally, intermolecular frequencies of the complex will be predicted using the 6-D morphed potentials involving the CO stretching and the H$_2$O bending vibrations.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
En
Permalink
http://hdl.handle.net/2142/91272
Copyright and License Information
Copyright 2016 by the authors

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Abstracts & Presentations - 2016 International Symposium on Molecular Spectroscopy PRIMARY